GENERAL INFO

Title: 000164746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 3 O 4 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2217.85123721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0663 -1.1511 -5.6605 6.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1808 -101.3741 -109.3769 -2.3135 -3.3078 -3.2363

JOB |

Energies

Energy Value Units
SCF Done: -2217.85124220 Eh
Zero-point correction 0.153982 Eh
Thermal correction to Energy 0.172145 Eh
Thermal correction to Enthalpy 0.173089 Eh
Thermal correction to Gibbs Free Energy 0.105696 Eh
Sum of electronic and zero-point Energies -2217.697261 Eh
Sum of electronic and thermal Energies -2217.679097 Eh
Sum of electronic and thermal Enthalpies -2217.678153 Eh
Sum of electronic and thermal Free Energies -2217.745546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4987 2.0111 -5.6998 6.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0294 -100.3424 -107.6581 -3.7738 6.0916 2.1220

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